3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(ethylsulfanyl)phenyl]urea

• ChemBase编号: 622925
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: n1c(c(sc1C)CNC(=O)Nc1c(SCC)cccc1)CC
• Canonical SMILES: CCSc1ccccc1NC(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C16H21N3OS2/c1-4-12-15(22-11(3)18-12)10-17-16(20)19-13-8-6-7-9-14(13)21-5-2/h6-9H,4-5,10H2,1-3H3,(H2,17,19,20)
• InChIKey: NWYDJBQHKFCTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(ethylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(ethylsulfanyl)phenyl]urea
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-[2-(ethylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.554737
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4516447
• LogD (pH = 7.4): 3.4529898
• Log P: 3.4530098
• 摩尔折射率: 95.3153 cm^3
• 极化性: 35.80336 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.69
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6